CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101112_s0 (1183)

Formula C₂₈H₃₆N₆O₁₀

MW 616.63

InChIKey ZUWQAHNKBSGUTH-HNBBIZMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 16

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.85

logP -0.7518

PSA 227.91

MR 154.318

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.85858

PM7_Total_Energy_ev -7993.24705

PM7_Electronic_Energy_ev -76070.39753

PM7_Dipole_Debye 3.62268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 593.87

PM7_COSMO_Volue_cubic_ang 701.9

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 2.437362762559882

OPENEYE_Name (~{E})-3-[4-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-[(1~{S})-1-hydroxyethyl]tetrahydrofuran-2-yl]oxy-3-hydroxy-phenyl]-~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-ium-7-id-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-2-methyl-prop-2-enamide

SMILES c1cc(c(cc1C=C(C(=O)NC2C(C(OC2CO)[n+]3c[n-]c4c3ncnc4N(C)C)O)C)O)OC5C(C(C(O5)C(C)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)/C(=C/c1ccc(c(c1)O)O[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)[C@@H](O)C)/C)O)n1c[nH]c2c1ncnc2N(C)C

InChI 1/C28H36N6O10/c1-12(7-14-5-6-16(15(37)8-14)43-28-22(40)21(39)23(44-28)13(2)36)26(41)32-18-17(9-35)42-27(20(18)38)34-11-31-19-24(33(3)4)29-10-30-25(19)34/h5-8,10-11,13,17-18,20-23,27-28,35-36,38-40H,9H2,1-4H3,(H2,32,37,41)/f/h32,37H

InChI_3D 1S/C28H37N6O10/c1-12(7-14-5-6-16(15(37)8-14)43-28-22(40)21(39)23(44-28)13(2)36)26(41)32-18-17(9-35)42-27(20(18)38)34-11-31-19-24(33(3)4)29-10-30-25(19)34/h5-8,10-11,13,17-18,20-23,27-28,31,35-40H,9H2,1-4H3,(H,32,41)/b12-7+/t13-,17+,18+,20+,21-,22-,23+,27+,28+/m0/s1

AuxInfo 1/6/N:23,24,25,26,1,2,12,3,27,5,4,13,28,6,9,8,19,15,7,16,17,18,20,11,10,14,21,22,31,30,29,33,34,32,42,43,38,39,40,41,35,36,44,37/E:(3,4)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d7;s7;s6;w12;s13;;s15;;s17;s15;s17;s16;s18;s13;;;;s19;s20s24;s4s7;d5s10;s5d11;d4s10s21;s14s15;s11s25s26;d14;s19s21;s20s22;s9;s16;s17;s18;s27;s28;s8s22;s1;s2;s3;s4;s5;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s33;s38;s39;s40;s41;s42;s43;/rC:9.0556,-5.6293,0;9.9712,-6.0315,0;8.3532,-7.216,0;2.4178,-1.0115,0;-.868,-1.5137,0;8.2461,-6.2165,0;.868,-.5079,0;10.0783,-7.031,0;9.2699,-7.6283,0;.868,-1.515,0;;6.6469,-5.5057,0;5.8383,-6.094,0;4.9245,-5.6879,0;3.2201,-3.9826,0;2.2408,-3.7733,0;13.3848,-6.4963,0;12.4674,-6.0945,0;3.7188,-3.1159,0;13.2837,-7.4911,0;2.1348,-2.7774,0;11.8,-6.8413,0;5.9434,-7.0885,0;13.5917,-10.2238,0;.866,1.5,0;-.866,1.5,0;4.8931,-1.8184,0;13.4797,-9.2301,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;4.8193,-4.6934,0;0,1,0;4.1158,-6.2762,0;3.0528,-2.3694,0;12.3072,-7.7084,0;9.3765,-8.6226,0;2.0573,-5.5137,0;13.9169,-4.8291,0;11.6557,-5.5104,0;5.5641,-1.0769,0;14.4734,-9.118,0;10.9939,-7.4331,0;9.0023,-5.1322,0;10.3746,-5.7362,0;7.9485,-7.5095,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;6.5943,-5.0085,0;3.0655,-4.4581,0;1.7408,-3.7736,0;13.8743,-6.5981,0;12.7151,-5.6602,0;4.1232,-3.41,0;13.7837,-7.4883,0;1.6458,-2.8816,0;11.4638,-6.4712,0;5.4462,-7.1411,0;6.4407,-7.0359,0;5.996,-7.5857,0;14.0886,-10.1678,0;13.0949,-10.2798,0;13.6477,-10.7206,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;5.2638,-2.1539,0;4.5223,-1.4829,0;12.9829,-9.2861,0;5.2236,-4.3993,0;9.8337,-8.825,0;1.6005,-5.7169,0;14.4054,-4.7226,0;11.7058,-5.0129,0;6.0529,-1.1821,0;14.6734,-8.6598,0;

Duplicates CHEMBL101112_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101112_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101112_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101112_s0.sdf

Formula	C₂₈H₃₆N₆O₁₀
MW	616.63
InChIKey	ZUWQAHNKBSGUTH-HNBBIZMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	16
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.85
logP	-0.7518
PSA	227.91
MR	154.318
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.85858
PM7_Total_Energy_ev	-7993.24705
PM7_Electronic_Energy_ev	-76070.39753
PM7_Dipole_Debye	3.62268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	593.87
PM7_COSMO_Volue_cubic_ang	701.9
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	2.437362762559882
OPENEYE_Name	(~{E})-3-[4-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-[(1~{S})-1-hydroxyethyl]tetrahydrofuran-2-yl]oxy-3-hydroxy-phenyl]-~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-ium-7-id-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-2-methyl-prop-2-enamide
SMILES	c1cc(c(cc1C=C(C(=O)NC2C(C(OC2CO)[n+]3c[n-]c4c3ncnc4N(C)C)O)C)O)OC5C(C(C(O5)C(C)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)/C(=C/c1ccc(c(c1)O)O[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)[C@@H](O)C)/C)O)n1c[nH]c2c1ncnc2N(C)C
InChI	1/C28H36N6O10/c1-12(7-14-5-6-16(15(37)8-14)43-28-22(40)21(39)23(44-28)13(2)36)26(41)32-18-17(9-35)42-27(20(18)38)34-11-31-19-24(33(3)4)29-10-30-25(19)34/h5-8,10-11,13,17-18,20-23,27-28,35-36,38-40H,9H2,1-4H3,(H2,32,37,41)/f/h32,37H
InChI_3D	1S/C28H37N6O10/c1-12(7-14-5-6-16(15(37)8-14)43-28-22(40)21(39)23(44-28)13(2)36)26(41)32-18-17(9-35)42-27(20(18)38)34-11-31-19-24(33(3)4)29-10-30-25(19)34/h5-8,10-11,13,17-18,20-23,27-28,31,35-40H,9H2,1-4H3,(H,32,41)/b12-7+/t13-,17+,18+,20+,21-,22-,23+,27+,28+/m0/s1
AuxInfo	1/6/N:23,24,25,26,1,2,12,3,27,5,4,13,28,6,9,8,19,15,7,16,17,18,20,11,10,14,21,22,31,30,29,33,34,32,42,43,38,39,40,41,35,36,44,37/E:(3,4)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d7;s7;s6;w12;s13;;s15;;s17;s15;s17;s16;s18;s13;;;;s19;s20s24;s4s7;d5s10;s5d11;d4s10s21;s14s15;s11s25s26;d14;s19s21;s20s22;s9;s16;s17;s18;s27;s28;s8s22;s1;s2;s3;s4;s5;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s33;s38;s39;s40;s41;s42;s43;/rC:9.0556,-5.6293,0;9.9712,-6.0315,0;8.3532,-7.216,0;2.4178,-1.0115,0;-.868,-1.5137,0;8.2461,-6.2165,0;.868,-.5079,0;10.0783,-7.031,0;9.2699,-7.6283,0;.868,-1.515,0;;6.6469,-5.5057,0;5.8383,-6.094,0;4.9245,-5.6879,0;3.2201,-3.9826,0;2.2408,-3.7733,0;13.3848,-6.4963,0;12.4674,-6.0945,0;3.7188,-3.1159,0;13.2837,-7.4911,0;2.1348,-2.7774,0;11.8,-6.8413,0;5.9434,-7.0885,0;13.5917,-10.2238,0;.866,1.5,0;-.866,1.5,0;4.8931,-1.8184,0;13.4797,-9.2301,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;4.8193,-4.6934,0;0,1,0;4.1158,-6.2762,0;3.0528,-2.3694,0;12.3072,-7.7084,0;9.3765,-8.6226,0;2.0573,-5.5137,0;13.9169,-4.8291,0;11.6557,-5.5104,0;5.5641,-1.0769,0;14.4734,-9.118,0;10.9939,-7.4331,0;9.0023,-5.1322,0;10.3746,-5.7362,0;7.9485,-7.5095,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;6.5943,-5.0085,0;3.0655,-4.4581,0;1.7408,-3.7736,0;13.8743,-6.5981,0;12.7151,-5.6602,0;4.1232,-3.41,0;13.7837,-7.4883,0;1.6458,-2.8816,0;11.4638,-6.4712,0;5.4462,-7.1411,0;6.4407,-7.0359,0;5.996,-7.5857,0;14.0886,-10.1678,0;13.0949,-10.2798,0;13.6477,-10.7206,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;5.2638,-2.1539,0;4.5223,-1.4829,0;12.9829,-9.2861,0;5.2236,-4.3993,0;9.8337,-8.825,0;1.6005,-5.7169,0;14.4054,-4.7226,0;11.7058,-5.0129,0;6.0529,-1.1821,0;14.6734,-8.6598,0;
Duplicates	CHEMBL101112_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101112_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101112_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101112_s0.sdf